methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate

C36H35ClN2O5 — CID 69125827

About methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate (PubChem CID 69125827) has the molecular formula C36H35ClN2O5 and a molecular weight of 611.14 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate
• PubChem CID: 69125827
• Molecular Formula: C36H35ClN2O5
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.22
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate
• SMILES: C=CCCC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H35ClN2O5/c1-3-4-14-34(40)39(29-19-17-28(37)18-20-29)23-24-44-30-21-15-26(16-22-30)25-33(36(42)43-2)38-32-13-9-8-12-31(32)35(41)27-10-6-5-7-11-27/h3,5-13,15-22,33,38H,1,4,14,23-25H2,2H3
• InChIKey: KNQQTYJMJGDCAW-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate (CID 69125827) is methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate is C=CCCC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate?

The InChIKey is KNQQTYJMJGDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O5/c1-3-4-14-34(40)39(29-19-17-28(37)18-20-29)23-24-44-30-21-15-26(16-22-30)25-33(36(42)43-2)38-32-13-9-8-12-31(32)35(41)27-10-6-5-7-11-27/h3,5-13,15-22,33,38H,1,4,14,23-25H2,2H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate has a molecular weight of 611.14 g/mol, XLogP of 7.15, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-(4-chloro-N-pent-4-enoylanilino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).